(5-chloro-2-methylpyrimidin-4-yl)-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone

C16H22ClN3O4 — CID 72897150

IUPAC(5-chloro-2-methylpyrimidin-4-yl)-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone
SMILESCc1ncc(Cl)c(C(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3OCCO)n1
InChIInChI=1S/C16H22ClN3O4/c1-10-18-9-11(17)14(19-10)15(23)20-4-2-16(3-5-20)12(22)8-13(16)24-7-6-21/h9,12-13,21-22H,2-8H2,1H3/t12-,13+/m1/s1
InChIKeyARYFKKMFIXOORT-OLZOCXBDSA-N
MW355.82 g/mol
LogP0.80
Rot. Bonds4

About (5-chloro-2-methylpyrimidin-4-yl)-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone

(5-chloro-2-methylpyrimidin-4-yl)-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone (PubChem CID 72897150) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is (5-chloro-2-methylpyrimidin-4-yl)-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methylpyrimidin-4-yl)-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone
PubChem CID72897150
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Name(5-chloro-2-methylpyrimidin-4-yl)-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone
SMILESCc1ncc(Cl)c(C(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3OCCO)n1
InChIInChI=1S/C16H22ClN3O4/c1-10-18-9-11(17)14(19-10)15(23)20-4-2-16(3-5-20)12(22)8-13(16)24-7-6-21/h9,12-13,21-22H,2-8H2,1H3/t12-,13+/m1/s1
InChIKeyARYFKKMFIXOORT-OLZOCXBDSA-N
XLogP0.80
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methylpyrimidin-4-yl)-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone?
The IUPAC name of (5-chloro-2-methylpyrimidin-4-yl)-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone (CID 72897150) is (5-chloro-2-methylpyrimidin-4-yl)-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone.
What is the SMILES notation for (5-chloro-2-methylpyrimidin-4-yl)-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone?
The canonical SMILES for (5-chloro-2-methylpyrimidin-4-yl)-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone is Cc1ncc(Cl)c(C(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3OCCO)n1.
What is the InChIKey of (5-chloro-2-methylpyrimidin-4-yl)-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone?
The InChIKey is ARYFKKMFIXOORT-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H22ClN3O4/c1-10-18-9-11(17)14(19-10)15(23)20-4-2-16(3-5-20)12(22)8-13(16)24-7-6-21/h9,12-13,21-22H,2-8H2,1H3/t12-,13+/m1/s1.
What are the key properties of (5-chloro-2-methylpyrimidin-4-yl)-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone?
(5-chloro-2-methylpyrimidin-4-yl)-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone has a molecular weight of 355.82 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methylpyrimidin-4-yl)-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methanone is sourced from PubChem (CID 72897150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).